KEGG   DRUG: DirucotideHelp
Entry
D09396                      Drug                                   

Name
Dirucotide (USAN)
Formula
C92H141N25O26
Exact mass
2012.048
Mol weight
2013.2558
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Immunosuppressant
Comment
Treatment of multiple sclerosis
Other DBs
CAS: 152074-97-0
PubChem: 96026076
LinkDB All DBs
KCF data Show

ATOM        143
            1   C5a C    11.4438  -24.4243
            2   N1b N    12.6401  -25.1280
            3   C1y C    10.2475  -25.1280
            4   C1c C    13.8364  -24.4243
            5   C5a C    15.0327  -25.1280
            6   N1b N    16.2291  -24.4243
            7   C1c C    17.4254  -25.1280
            8   C5a C    18.6217  -24.4243
            9   N1b N    19.8180  -25.1280
            10  C1c C    21.0144  -24.4243
            11  C5a C    22.2107  -25.1280
            12  N1b N    23.4070  -24.4243
            13  C1c C    24.6033  -25.1280
            14  C5a C    25.7997  -24.4243
            15  N1b N    26.9960  -25.1280
            16  C1c C    28.1923  -24.4243
            17  C5a C    29.3886  -25.1280
            18  N1b N    30.5849  -24.4243
            19  C1c C    31.7813  -25.1280
            20  C5a C    32.9776  -24.4243
            21  N1b N    34.1739  -25.1280
            22  C1c C    35.3702  -24.4243
            23  C5a C    36.5666  -25.1280
            24  N1b N    37.7629  -24.4243
            25  C1c C    38.9592  -25.1280
            26  C5a C    40.1555  -24.4243
            27  N1b N    41.3519  -25.1280
            28  C1c C    42.5482  -24.4243
            29  C5a C    43.7445  -25.1280
            30  N1b N    44.9408  -24.4243
            31  C1c C    46.1371  -25.1280
            32  C5a C    47.3335  -24.4243
            33  N1y N    48.5298  -25.1280
            34  O5a O    11.4438  -23.0168
            35  C1c C    13.8364  -23.0168
            36  C1a C    15.0327  -22.3131
            37  C1a C    12.6401  -22.3131
            38  O5a O    15.0327  -26.5354
            39  C1c C    17.4254  -26.5354
            40  C1a C    18.6217  -27.2392
            41  C1a C    16.2291  -27.2392
            42  O5a O    18.6217  -23.0168
            43  C1b C    21.0144  -23.0168
            44  C8y C    22.2107  -22.3131
            45  N5x N    24.0404  -20.9760
            46  C8x C    22.6329  -20.9760
            47  N4x N    23.3366  -23.1576
            48  C8x C    24.4626  -22.3131
            49  O5a O    22.2107  -26.5354
            50  C1b C    24.6033  -26.5354
            51  C8y C    25.7997  -27.2392
            52  C8x C    25.7997  -28.6466
            53  C8x C    27.0663  -29.3503
            54  C8x C    28.2627  -28.6466
            55  C8x C    28.2627  -27.2392
            56  C8x C    27.0663  -26.5354
            57  O5a O    25.7997  -23.0168
            58  C1b C    28.1923  -23.0168
            59  C8y C    29.3886  -22.3131
            60  C8x C    30.5849  -23.0168
            61  C8x C    31.8516  -22.3131
            62  C8x C    31.8516  -20.9057
            63  C8x C    30.6553  -20.2020
            64  C8x C    29.3886  -20.9057
            65  O5a O    29.3886  -26.5354
            66  C1x C     8.4178  -26.4651
            67  C1x C     9.8252  -26.4651
            68  N1y N     9.1215  -24.2835
            69  C1x C     7.9955  -25.1280
            70  C5a C     9.1215  -22.8761
            71  O5a O    10.3178  -22.1724
            72  C1c C     7.9252  -22.1724
            73  C1b C    31.7813  -26.5354
            74  C1b C    32.9776  -27.2392
            75  O5a O    36.5666  -26.5354
            76  O5a O    32.9776  -23.0168
            77  C1b C    35.3702  -23.0168
            78  C5a C    36.5666  -22.3131
            79  N1a N    37.7629  -23.0168
            80  O5a O    36.5666  -20.9057
            81  C1b C    32.9776  -28.6466
            82  C1b C    34.1739  -29.3503
            83  N1a N    35.3702  -28.6466
            84  C1c C    38.9592  -26.5354
            85  C1a C    37.7629  -27.2392
            86  C1b C    40.1555  -27.2392
            87  O5a O    40.1555  -23.0168
            88  C1c C    42.5482  -23.0168
            89  C1a C    43.7445  -22.3131
            90  C1a C    41.3519  -22.3131
            91  O5a O    43.7445  -26.5354
            92  C1c C    46.1371  -26.5354
            93  O1a O    44.9408  -27.2392
            94  C1a C    47.3335  -27.2392
            95  O5a O    47.3335  -23.0168
            96  C1y C    49.9372  -25.1280
            97  C1x C    48.1076  -26.4651
            98  C1x C    49.2335  -27.3095
            99  C1x C    50.3595  -26.4651
            100 C5a C    51.1336  -24.4243
            101 N1b N    52.3299  -25.1280
            102 C1c C    53.5262  -24.4243
            103 O5a O    51.1336  -23.0168
            104 C1b C    54.7225  -25.1280
            105 C5a C    53.5262  -23.0168
            106 N1b N    54.7225  -22.3131
            107 C1b C    55.9471  -24.4342
            108 C1b C    57.1348  -25.1330
            109 N1b N    58.3466  -24.4464
            110 C2c C    59.5240  -25.1390
            111 N1a N    60.7408  -24.4493
            112 N2a N    59.5126  -26.5354
            113 C1a C    40.1555  -28.6466
            114 O5a O    52.3044  -22.3180
            115 C1c C    54.7225  -20.9057
            116 C1c C    55.9414  -20.2020
            117 C6a C    53.5037  -20.2020
            118 C1a C    57.1432  -20.8960
            119 O1a O    55.9415  -18.7947
            120 O6a O    52.3018  -20.8960
            121 O6a O    53.5036  -18.7947
            122 C1b C     6.7006  -22.8661
            123 C5a C     5.5129  -22.1673
            124 N1a N     4.3011  -22.8540
            125 O5a O     5.5244  -20.7649
            126 N1b N     7.9366  -20.7649
            127 C5a C     9.1525  -20.0761
            128 O5a O    10.3361  -20.7723
            129 C1c C     9.0940  -18.6544
            130 N1b N     7.8687  -18.0124
            131 C1b C    10.3027  -17.8885
            132 C1b C    11.5577  -18.5458
            133 C6a C    12.7806  -17.7713
            134 O6a O    14.0140  -18.4173
            135 O6a O    12.7920  -16.3327
            136 C5a C     6.6661  -18.7740
            137 C1c C     5.4219  -18.1223
            138 O5a O     6.6544  -20.2003
            139 C1b C     4.2263  -18.8799
            140 N1a N     5.3635  -16.6837
            141 C6a C     2.9492  -18.2109
            142 O6a O     1.7364  -18.9792
            143 O6a O     2.9492  -16.8035
BOND        147
            1     1   2 1
            2     3   1 1 #Down
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33    1  34 2
            34    4  35 1 #Up
            35   35  36 1
            36   35  37 1
            37    5  38 2
            38    7  39 1 #Down
            39   39  40 1
            40   39  41 1
            41    8  42 2
            42   10  43 1 #Up
            43   43  44 1
            44   45  46 1
            45   46  44 2
            46   44  47 1
            47   47  48 1
            48   45  48 2
            49   11  49 2
            50   13  50 1 #Down
            51   50  51 1
            52   51  52 2
            53   52  53 1
            54   53  54 2
            55   54  55 1
            56   55  56 2
            57   51  56 1
            58   14  57 2
            59   16  58 1 #Up
            60   58  59 1
            61   59  60 2
            62   60  61 1
            63   61  62 2
            64   62  63 1
            65   63  64 2
            66   59  64 1
            67   17  65 2
            68   66  67 1
            69   67   3 1
            70    3  68 1
            71   68  69 1
            72   66  69 1
            73   68  70 1
            74   70  71 2
            75   70  72 1
            76   19  73 1 #Down
            77   73  74 1
            78   20  76 2
            79   22  77 1 #Up
            80   77  78 1
            81   78  79 1
            82   78  80 2
            83   23  75 2
            84   74  81 1
            85   81  82 1
            86   82  83 1
            87   25  84 1
            88   84  85 1 #Down
            89   84  86 1
            90   26  87 2
            91   28  88 1 #Up
            92   88  89 1
            93   88  90 1
            94   29  91 2
            95   31  92 1
            96   92  93 1 #Up
            97   92  94 1
            98   32  95 2
            99   96  33 1
            100  33  97 1
            101  97  98 1
            102  98  99 1
            103  96  99 1
            104 100 101 1
            105  96 100 1 #Down
            106 101 102 1
            107 100 103 2
            108 102 104 1 #Down
            109 102 105 1
            110 105 106 1
            111 104 107 1
            112 107 108 1
            113 108 109 1
            114 109 110 1
            115 110 111 1
            116 110 112 2
            117  86 113 1
            118 105 114 2
            119 115 106 1 #Down
            120 115 116 1
            121 115 117 1
            122 116 118 1
            123 116 119 1 #Down
            124 117 120 1
            125 117 121 2
            126  72 122 1
            127 122 123 1
            128 123 124 1
            129 123 125 2
            130  72 126 1 #Down
            131 126 127 1
            132 127 128 2
            133 129 127 1 #Up
            134 129 130 1
            135 129 131 1
            136 131 132 1
            137 132 133 1
            138 133 134 1
            139 133 135 2
            140 130 136 1
            141 136 137 1
            142 136 138 2
            143 137 139 1
            144 137 140 1 #Down
            145 139 141 1
            146 141 142 1
            147 141 143 2

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